N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 667198
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: c1(cc(ncn1)C1CNCCC1)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN(c1ncnc(c1)C1CCCNC1)Cc1sccc1C
• InChI: InChI=1S/C16H22N4S/c1-12-5-7-21-15(12)10-20(2)16-8-14(18-11-19-16)13-4-3-6-17-9-13/h5,7-8,11,13,17H,3-4,6,9-10H2,1-2H3
• InChIKey: WHNDIZARTPFICX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N-methyl-N-[(3-methyl-2-thienyl)methyl]-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08918831
• LogD (pH = 7.4): 1.0674462
• Log P: 3.2938683
• 摩尔折射率: 88.8772 cm^3
• 极化性: 33.282345 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -2.91
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4